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ENAMINE-ZINC03191905

 MMsINC code: MMs01301514
Type: Neutral
Formula: C14H16N2O2S2
SMILES:   s1ccc(C)c1\C=N\CCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H16N2O2S2/c1-11-7-9-19-14(11)10-16-8-6-12-2-4-13(5-3-12)20(15,17)18/h2-5,7,9-10H,6,8H2,1H3,(H2,15,17,18)/b16-10+

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Potential Energy
Epot(MMFF94)=30.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.426 g/mol  logS: -3.50888  SlogP: 2.36549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263076  Sterimol/B1: 1.98546  Sterimol/B2: 3.1129  Sterimol/B3: 3.1642
  Sterimol/B4: 6.16282  Sterimol/L: 18.0919 
 
 Surface and Volume Properties
  Accessible surface: 554.174  Positive charged surface: 289.861  Negative charged surface: 264.313  Volume: 279
  Hydrophobic surface: 406.166  Hydrophilic surface: 148.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01301515
ENAMINE-ZINC03191905